1-methyl-3-titanatricyclo[4.2.1.02,5]nonane-3,3-bis(ylium); bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 136762
• Molecular Formular: C19H24Ti
• Molecular Mass: 300.26086
• Monoisotopic Mass: 300.13574707
• SMILES: CC12CCC(C1)C1C2[Ti+2]C1.C1=C[CH-]C=C1.C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.CC12CCC(C1)C1C2[Ti+2]C1
• InChI: InChI=1S/C9H14.2C5H5.Ti/c1-7-5-9(2)4-3-8(7)6-9;2*1-2-4-5-3-1;/h5,7-8H,1,3-4,6H2,2H3;2*1-5H;/q;2*-1;+2
• InChIKey: XQHKUBHPGQVZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-titanatricyclo[4.2.1.0^2,^5]nonane-3,3-bis(ylium); bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: 1-methyl-3-titanatricyclo[4.2.1.0^2,^5]nonane-3,3-bis(ylium); bis(cyclopentadienide)
• Synonyms: Bis(2,4-cyclopentadien-1-yl)[(4-methylbicyclo[2.2.1]heptane-2,3-diyl)methylene]titanium(IV)

Database IDs

• CAS Number: 117584-82-4
• MDL Number: MFCD00213464
• PubChem SID: 162231031; 24861448
• PubChem CID: 71309986

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6529
• LogD (pH = 7.4): 1.6529
• Log P: 1.6529
• Molar Refractivity: 37.3153 cm^3
• Polarizability: 17.848248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C19H24Ti